Information card for entry 7106099

Structure parameters

• Common name: 10098
• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: N1[C@@]([C@H](C(=C)C1=O)C)(C(=O)OCc1ccccc1)C(C)C.N1[C@]([C@@H](C(=C)C1=O)C)(C(=O)OCc1ccccc1)C(C)C
• Title of publication: Novel methodologies for the synthesis of functionalized pyroglutamates
• Authors of publication: Srinivas Tekkam; M. A. Alam; Subash C. Jonnalagadda; Venkatram R. Mereddy
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3219
• a: 7.586 ± 0.0005 Å
• b: 7.837 ± 0.0006 Å
• c: 13.2647 ± 0.0009 Å
• α: 82.232 ± 0.001°
• β: 86.577 ± 0.001°
• γ: 78.36 ± 0.001°
• Cell volume: 764.87 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No